TITLE

A nonorthogonal CI treatment of symmetry breaking in sigma formyloxyl radical

AUTHOR(S)
Ayala, Philippe Y.; Schlegel, H. Bernhard
PUB. DATE
May 1998
SOURCE
Journal of Chemical Physics;5/8/1998, Vol. 108 Issue 18, p7560
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Explores an alternative approach to recombine the two symmetry broken Hartree-Fock determinants. Use of a nonorthogonal chlorine; Resemblance of the necessary matrix elements with those of spin projection calculations; Inclusion of electron correlation energy in the approach.
ACCESSION #
4177491

 

Share

Read the Article

Courtesy of

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics